N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide

C14H17N3O4 — CID 135698718

IUPACN'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C14H17N3O4/c1-3-6-15-13(19)8-14(20)17-16-9-10-4-5-11(18)12(7-10)21-2/h3-5,7,9,18H,1,6,8H2,2H3,(H,15,19)(H,17,20)/b16-9+
InChIKeyVYFXLYOHDJIHSY-CXUHLZMHSA-N
MW291.31 g/mol
LogP0.54
Rot. Bonds7

About N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide

N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide (PubChem CID 135698718) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
PubChem CID135698718
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C14H17N3O4/c1-3-6-15-13(19)8-14(20)17-16-9-10-4-5-11(18)12(7-10)21-2/h3-5,7,9,18H,1,6,8H2,2H3,(H,15,19)(H,17,20)/b16-9+
InChIKeyVYFXLYOHDJIHSY-CXUHLZMHSA-N
XLogP0.54
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 4161729
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135821509
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
N'-[(2,4-dimethoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 4132961
N-(2-ethylphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135614342

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide (CID 135698718) is N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)N/N=C/c1ccc(O)c(OC)c1.
What is the InChIKey of N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The InChIKey is VYFXLYOHDJIHSY-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-6-15-13(19)8-14(20)17-16-9-10-4-5-11(18)12(7-10)21-2/h3-5,7,9,18H,1,6,8H2,2H3,(H,15,19)(H,17,20)/b16-9+.
What are the key properties of N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide has a molecular weight of 291.31 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide is sourced from PubChem (CID 135698718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).